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MMsINC code: MMs03217709

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₄S

SMILES:

S(O)(=O)(=O)c1cc(O)c2c(c1)ccc(N)c2N=Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C17H12F3N3O4S/c18-17(19,20)11-3-1-2-4-13(11)22-23-16-12(21)6-5-9-7-10(28(25,26)27)8-14(24)15(9)16/h1-8,24H,21H2,(H,25,26,27)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9074 kcal/mol

Physical Properties
Molecular Weight: 411.36 g/mol	logS: -5.62111	SlogP: 4.5543	Reactive groups: 0

Topological Properties
Globularity: 0.0613685	Sterimol/B1: 2.63006	Sterimol/B2: 2.89416	Sterimol/B3: 4.37548
Sterimol/B4: 7.62731	Sterimol/L: 16.1075

Surface and Volume Properties
Accessible surface: 579.17	Positive charged surface: 245.658	Negative charged surface: 321.57	Volume: 315.25
Hydrophobic surface: 304.459	Hydrophilic surface: 274.711

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03217710
PUBCHEM-ZINC05162234